3-(5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase ID: 435799
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1(nc(cc1C)C)CCn1c(c2sc(C#CCO)cc2)ncc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1CCn1nc(cc1C)C
• InChI: InChI=1S/C17H18N4OS/c1-13-12-14(2)21(19-13)10-9-20-8-7-18-17(20)16-6-5-15(23-16)4-3-11-22/h5-8,12,22H,9-11H2,1-2H3
• InChIKey: PRJDAPAVSRGBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.004301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0096009
• LogD (pH = 7.4): 2.2747688
• Log P: 2.2798162
• Molar Refractivity: 110.8665 cm^3
• Polarizability: 34.57178 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.62